GENERAL INFO

Title: 000051089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -745.219876772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 -1.4735 1.4563 2.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2864 -67.5665 -62.8614 3.4649 4.2602 2.7470

JOB |

Energies

Energy Value Units
SCF Done: -745.219860848 Eh
Zero-point correction 0.217758 Eh
Thermal correction to Energy 0.230790 Eh
Thermal correction to Enthalpy 0.231734 Eh
Thermal correction to Gibbs Free Energy 0.177257 Eh
Sum of electronic and zero-point Energies -745.002102 Eh
Sum of electronic and thermal Energies -744.989071 Eh
Sum of electronic and thermal Enthalpies -744.988127 Eh
Sum of electronic and thermal Free Energies -745.042604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9873 1.1609 1.6083 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6803 -65.9371 -63.5719 2.8397 -4.0080 -3.2358

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